ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate

C17H21N3O4S — CID 56912268

IUPACethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1C(=O)c1sc2nc[nH]c(=O)c2c1C
InChIInChI=1S/C17H21N3O4S/c1-3-24-12(21)8-11-6-4-5-7-20(11)17(23)14-10(2)13-15(22)18-9-19-16(13)25-14/h9,11H,3-8H2,1-2H3,(H,18,19,22)
InChIKeyJZVBNQZDDDYBNC-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.24
Rot. Bonds4

About ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate

ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate (PubChem CID 56912268) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate
PubChem CID56912268
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Nameethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1C(=O)c1sc2nc[nH]c(=O)c2c1C
InChIInChI=1S/C17H21N3O4S/c1-3-24-12(21)8-11-6-4-5-7-20(11)17(23)14-10(2)13-15(22)18-9-19-16(13)25-14/h9,11H,3-8H2,1-2H3,(H,18,19,22)
InChIKeyJZVBNQZDDDYBNC-UHFFFAOYSA-N
XLogP2.24
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate (CID 56912268) is ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate is CCOC(=O)CC1CCCCN1C(=O)c1sc2nc[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate?
The InChIKey is JZVBNQZDDDYBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-24-12(21)8-11-6-4-5-7-20(11)17(23)14-10(2)13-15(22)18-9-19-16(13)25-14/h9,11H,3-8H2,1-2H3,(H,18,19,22).
What are the key properties of ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate?
ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate has a molecular weight of 363.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]acetate is sourced from PubChem (CID 56912268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).